Configuration-interaction energy derivatives in a fully variational formulation

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

Per E. M. Siegbahn, Jan Almløf, Anders Heiberg et al. · The Journal of Chemical Physics · 1981 · 1.2K citations

Natural Sciences, Chemistry, Physics +11

On the evaluation of analytic energy derivatives for correlated wave functions

Nicholas C. Handy, Henry F. Schaefer · The Journal of Chemical Physics · 1984 · 893 citations

Natural Sciences, Chemistry, Physics +12

A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems

George B. Bacskay · Chemical Physics · 1981 · 434 citations

Natural Sciences, Computer Science, Computational Chemistry +12

Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approach

Bernard R. Brooks, William D. Laidig, Paul Saxe et al. · The Journal of Chemical Physics · 1980 · 301 citations

Natural Sciences, Chemistry, Physics +10

Optimization of orbitals for multiconfigurational reference states

Esper Dalgaard, Poul Jo rgensen · The Journal of Chemical Physics · 1978 · 280 citations

Natural Sciences, Chemistry, Mathematics +16